3-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one

C16H14N2O2S — CID 866360

IUPAC3-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOc1ccccc1Cn1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C16H14N2O2S/c1-20-14-9-5-2-6-11(14)10-18-15(19)12-7-3-4-8-13(12)17-16(18)21/h2-9H,10H2,1H3,(H,17,21)
InChIKeyVACPJKGZPPGKRO-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.12
Rot. Bonds3

About 3-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one

3-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 866360) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 3-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID866360
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name3-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOc1ccccc1Cn1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C16H14N2O2S/c1-20-14-9-5-2-6-11(14)10-18-15(19)12-7-3-4-8-13(12)17-16(18)21/h2-9H,10H2,1H3,(H,17,21)
InChIKeyVACPJKGZPPGKRO-UHFFFAOYSA-N
XLogP3.12
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 866360) is 3-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one is COc1ccccc1Cn1c(=S)[nH]c2ccccc2c1=O.
What is the InChIKey of 3-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is VACPJKGZPPGKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-20-14-9-5-2-6-11(14)10-18-15(19)12-7-3-4-8-13(12)17-16(18)21/h2-9H,10H2,1H3,(H,17,21).
What are the key properties of 3-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one?
3-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 298.37 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 866360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).